MMsINC Database Search


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MMsINC code: MMs00334009

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃

SMILES:

Clc1cc(NC(=O)CCC)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C19H22ClN3O3/c1-2-4-18(24)21-14-6-7-16(15(20)13-14)22-8-10-23(11-9-22)19(25)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.517 kcal/mol

Physical Properties
Molecular Weight: 375.856 g/mol	logS: -4.70791	SlogP: 3.634	Reactive groups: 0

Topological Properties
Globularity: 0.0453975	Sterimol/B1: 3.31538	Sterimol/B2: 3.35904	Sterimol/B3: 4.42042
Sterimol/B4: 7.06995	Sterimol/L: 19.2801

Surface and Volume Properties
Accessible surface: 646.658	Positive charged surface: 402.113	Negative charged surface: 244.545	Volume: 350.25
Hydrophobic surface: 534.723	Hydrophilic surface: 111.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.